azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate

C26H27F2N5O3 — CID 118235672

IUPACazanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate
SMILESCc1nc2ccc(-c3cnc(C4CCC(C(=O)[O-])C4)nc3)cn2c1Cc1ccccc1OC(F)F.[NH4+]
InChIInChI=1S/C26H24F2N4O3.H3N/c1-15-21(11-16-4-2-3-5-22(16)35-26(27)28)32-14-19(8-9-23(32)31-15)20-12-29-24(30-13-20)17-6-7-18(10-17)25(33)34;/h2-5,8-9,12-14,17-18,26H,6-7,10-11H2,1H3,(H,33,34);1H3
InChIKeyXTUIFUSKTNNLEX-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.30
Rot. Bonds7

About azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate

azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate (PubChem CID 118235672) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameazanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate
PubChem CID118235672
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Nameazanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate
SMILESCc1nc2ccc(-c3cnc(C4CCC(C(=O)[O-])C4)nc3)cn2c1Cc1ccccc1OC(F)F.[NH4+]
InChIInChI=1S/C26H24F2N4O3.H3N/c1-15-21(11-16-4-2-3-5-22(16)35-26(27)28)32-14-19(8-9-23(32)31-15)20-12-29-24(30-13-20)17-6-7-18(10-17)25(33)34;/h2-5,8-9,12-14,17-18,26H,6-7,10-11H2,1H3,(H,33,34);1H3
InChIKeyXTUIFUSKTNNLEX-UHFFFAOYSA-N
XLogP4.30
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate?
The IUPAC name of azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate (CID 118235672) is azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate?
The canonical SMILES for azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate is Cc1nc2ccc(-c3cnc(C4CCC(C(=O)[O-])C4)nc3)cn2c1Cc1ccccc1OC(F)F.[NH4+].
What is the InChIKey of azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate?
The InChIKey is XTUIFUSKTNNLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3.H3N/c1-15-21(11-16-4-2-3-5-22(16)35-26(27)28)32-14-19(8-9-23(32)31-15)20-12-29-24(30-13-20)17-6-7-18(10-17)25(33)34;/h2-5,8-9,12-14,17-18,26H,6-7,10-11H2,1H3,(H,33,34);1H3.
What are the key properties of azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate?
azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 118235672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).